6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

C8H7ClF3IN2O — CID 114583866

IUPAC6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCCC(F)(F)F
InChIInChI=1S/C8H7ClF3IN2O/c9-6-5(13)7(16)15(4-14-6)3-1-2-8(10,11)12/h4H,1-3H2
InChIKeyJIGBIBDSQNHHTF-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.84
Rot. Bonds3

About 6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 114583866) has the molecular formula C8H7ClF3IN2O and a molecular weight of 366.51 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID114583866
Molecular FormulaC8H7ClF3IN2O
Molecular Weight366.51 g/mol
Exact Mass365.92
IUPAC Name6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCCC(F)(F)F
InChIInChI=1S/C8H7ClF3IN2O/c9-6-5(13)7(16)15(4-14-6)3-1-2-8(10,11)12/h4H,1-3H2
InChIKeyJIGBIBDSQNHHTF-UHFFFAOYSA-N
XLogP2.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-Iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66309502
6-Chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582043
6-Chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582148
5,6-Dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582912
5,6-Dichloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583013
5-Bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583441
6-Chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114583765
6-Chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114583777
6-Chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114583791
6-Chloro-3-(difluoromethyl)-5-iodopyrimidin-4-one
CID 114583910
6-Chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one
CID 114583931
6-Chloro-3-(2-fluoroethyl)-5-iodopyrimidin-4-one
CID 114584025

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 114583866) is 6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCCC(F)(F)F.
What is the InChIKey of 6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is JIGBIBDSQNHHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3IN2O/c9-6-5(13)7(16)15(4-14-6)3-1-2-8(10,11)12/h4H,1-3H2.
What are the key properties of 6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 366.51 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 114583866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).